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Search term: MF = 'C_{17}H_{17}NOS'
ChemSpider 2D Image | 1-(2-Methoxy-1-naphthyl)-N-(2-thienylmethyl)methanamine | C17H17NOS

1-(2-Methoxy-1-naphthyl)-N-(2-thienylmethyl)methanamine

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID3904737

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Methoxy-1-naphthyl)-N-(2-thienylmethyl)methanamin [German] [ACD/IUPAC Name]
1-(2-Methoxy-1-naphthyl)-N-(2-thienylmethyl)methanamine [ACD/IUPAC Name]
1-(2-Méthoxy-1-naphtyl)-N-(2-thiénylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Thiophenemethanamine, N-[(2-methoxy-1-naphthalenyl)methyl]- [ACD/Index Name]
(2-Methoxy-naphthalen-1-ylmethyl)-thiophen-2-ylmethyl-amine
[(2-METHOXYNAPHTHALEN-1-YL)METHYL](THIOPHEN-2-YLMETHYL)AMINE
[(2-METHOXYNAPHTHALEN-1-YL)METHYL][(THIOPHEN-2-YL)METHYL]AMINE
1-(2-methoxynaphthalen-1-yl)-N-(thiophen-2-ylmethyl)methanamine
880805-25-4 [RN]
AC1NG225
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.5±24.6 °C
    Index of Refraction: 1.645
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 10.67
    ACD/KOC (pH 5.5): 52.52
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 438.00
    ACD/KOC (pH 7.4): 2156.50
    Polar Surface Area: 50 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 239.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.42E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.91
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2383
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000456 Pa (3.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00658 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9617 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.683E+004
      Log Koc:  4.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.626 (BCF = 423.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+006  hours   (1.208E+005 days)
    Half-Life from Model Lake : 3.162E+007  hours   (1.318E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0029          1.16         1000       
   Water     10.8            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.34            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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